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ZrTa3Tc4

Alexandria ALEX

Alex-ID: agm005997244 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
ZrTa3Tc4
Alex-ID
agm005997244
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
132.48
ų
Cell a
3.2093
Å
Cell b
4.5444
Å
Cell c
9.0838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa3Tc4
Tc
4.00 · 50.0%
Zr
1.00 · 12.5%
Ta
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-89.3119
eV
Raw total energy
-89.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

ZrTa5Tc6 ZrTa2Tc3

Computed at

2023-10-09 11:07:22.553791

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997244).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005997244
data_agm005997244
_cell_length_a     3.20932
_cell_length_b     4.54441
_cell_length_c     9.08376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.48201
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.74216 1.00000
  Tc3 Tc 0.00000 0.00000 0.00000 1.00000
  Tc4 Tc 0.00000 0.50000 0.25784 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.25206 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.74794 1.00000
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